(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid

C32H31NO4 — CID 10553219

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid
SMILESCC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C32H31NO4/c1-23(20-24-10-4-2-5-11-24)22-37-27-18-16-25(17-19-27)21-30(32(35)36)33-29-15-9-8-14-28(29)31(34)26-12-6-3-7-13-26/h2-19,23,30,33H,20-22H2,1H3,(H,35,36)/t23?,30-/m0/s1
InChIKeyOTCJCDRKVACGTC-POYPGSECSA-N
MW493.60 g/mol
LogP6.28
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid (PubChem CID 10553219) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid
PubChem CID10553219
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid
SMILESCC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C32H31NO4/c1-23(20-24-10-4-2-5-11-24)22-37-27-18-16-25(17-19-27)21-30(32(35)36)33-29-15-9-8-14-28(29)31(34)26-12-6-3-7-13-26/h2-19,23,30,33H,20-22H2,1H3,(H,35,36)/t23?,30-/m0/s1
InChIKeyOTCJCDRKVACGTC-POYPGSECSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid (CID 10553219) is (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid is CC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid?
The InChIKey is OTCJCDRKVACGTC-POYPGSECSA-N. The full InChI is InChI=1S/C32H31NO4/c1-23(20-24-10-4-2-5-11-24)22-37-27-18-16-25(17-19-27)21-30(32(35)36)33-29-15-9-8-14-28(29)31(34)26-12-6-3-7-13-26/h2-19,23,30,33H,20-22H2,1H3,(H,35,36)/t23?,30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 10553219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).